3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide

C14H19ClN6O — CID 6210793

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(CCC(=O)N/N=C/c2cnn(C)c2C)c(C)c1Cl
InChIInChI=1S/C14H19ClN6O/c1-9-14(15)11(3)21(19-9)6-5-13(22)18-16-7-12-8-17-20(4)10(12)2/h7-8H,5-6H2,1-4H3,(H,18,22)/b16-7+
InChIKeyXRULVNNDCAWERY-FRKPEAEDSA-N
MW322.80 g/mol
LogP1.74
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 6210793) has the molecular formula C14H19ClN6O and a molecular weight of 322.80 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID6210793
Molecular FormulaC14H19ClN6O
Molecular Weight322.80 g/mol
Exact Mass322.13
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(CCC(=O)N/N=C/c2cnn(C)c2C)c(C)c1Cl
InChIInChI=1S/C14H19ClN6O/c1-9-14(15)11(3)21(19-9)6-5-13(22)18-16-7-12-8-17-20(4)10(12)2/h7-8H,5-6H2,1-4H3,(H,18,22)/b16-7+
InChIKeyXRULVNNDCAWERY-FRKPEAEDSA-N
XLogP1.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 6388699
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 119055887
N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 4773069
3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 6210783
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]propanamide
CID 19296799
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124855157
N-(3-aminopropyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 19621093
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19543724
N-(2-aminophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 62130518
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]propanamide
CID 19331361
methyl 2-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]acetate
CID 19543793
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 171130806

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide (CID 6210793) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide is Cc1nn(CCC(=O)N/N=C/c2cnn(C)c2C)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is XRULVNNDCAWERY-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H19ClN6O/c1-9-14(15)11(3)21(19-9)6-5-13(22)18-16-7-12-8-17-20(4)10(12)2/h7-8H,5-6H2,1-4H3,(H,18,22)/b16-7+.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 322.80 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 6210793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).